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Related Concept Videos

Chemical Symbols01:09

Chemical Symbols

A chemical symbol is an abbreviation that is used to indicate an element or an atom of an element. For example, the symbol for mercury is Hg. We use the same symbol to indicate one atom of mercury (microscopic domain) or to label a container of many atoms of the element mercury (macroscopic domain).
Some symbols are derived from the common name of the element; others are abbreviations of the name in another language. Most symbols have one or two letters, but three-letter symbols have been used...
Ligand Binding Sites02:40

Ligand Binding Sites

Proteins are dynamic macromolecules that carry out a wide variety of essential processes; however, the activities of most proteins depend on their interactions with other molecules or ions, known as ligands.
Protein-ligand interactions are quite specific; even though numerous potential ligands surround a cellular protein at any given time, only a particular ligand can bind to that protein. Moreover, a ligand binds only to a dedicated area on the surface of the protein, known as the...
Ligand Binding Sites02:40

Ligand Binding Sites

Proteins are dynamic macromolecules that carry out a wide variety of essential processes; however, the activities of most proteins depend on their interactions with other molecules or ions, known as ligands.
Protein-ligand interactions are quite specific; even though numerous potential ligands surround a cellular protein at any given time, only a particular ligand can bind to that protein. Moreover, a ligand binds only to a dedicated area on the surface of the protein, known as the...
Chemical Formulas02:52

Chemical Formulas

A chemical formula presents information about the proportions of atoms constituting a particular chemical compound or molecule, mainly using symbols of elements and numbers. At times other symbols, such as dashes, parentheses, brackets, commas, plus, and minus signs, are also used. A chemical formula can be one of three types – molecular, empirical, and structural.
Ligand Binding and Linkage00:49

Ligand Binding and Linkage

Allosteric proteins have more than one ligand binding site; the binding of a ligand to any of these sites influences the binding of ligands to the other sites. When a protein is allosteric, its binding sites are called coupled or linked.  In the case of enzymes, the site that binds to the substrate is known as the active site and the other site is known as the regulatory site. When a ligand binds to the regulatory site, this leads to conformational changes in the protein that can influence the...
Ligand Binding and Linkage00:49

Ligand Binding and Linkage

Allosteric proteins have more than one ligand binding site; the binding of a ligand to any of these sites influences the binding of ligands to the other sites. When a protein is allosteric, its binding sites are called coupled or linked.  In the case of enzymes, the site that binds to the substrate is known as the active site and the other site is known as the regulatory site. When a ligand binds to the regulatory site, this leads to conformational changes in the protein that can influence the...

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Related Experiment Video

Updated: May 30, 2026

Curation of Computational Chemical Libraries Demonstrated with Alpha-Amino Acids
08:21

Curation of Computational Chemical Libraries Demonstrated with Alpha-Amino Acids

Published on: April 13, 2022

ChemT, an open-source software for building template-based chemical libraries.

R M V Abreu1, H J C Froufe, P O M Daniel

  • 1CIMO-ESA, Instituto Politécnico de Bragança, Campus de Sta Apolónia, Apartado 1172, 5301-855 Bragança, Portugal. ruiabreu@ipb.pt

SAR and QSAR in Environmental Research
|August 18, 2011
PubMed
Summary

ChemT is a new open-source software tool that automates the creation of 3D chemical libraries from templates. This cheminformatics solution aids in virtual screening and prioritizing compounds for synthesis.

More Related Videos

Applying Cheminformatics to Develop a Structure Searchable Database of Analytical Methods
05:34

Applying Cheminformatics to Develop a Structure Searchable Database of Analytical Methods

Published on: June 6, 2025

Related Experiment Videos

Last Updated: May 30, 2026

Curation of Computational Chemical Libraries Demonstrated with Alpha-Amino Acids
08:21

Curation of Computational Chemical Libraries Demonstrated with Alpha-Amino Acids

Published on: April 13, 2022

Applying Cheminformatics to Develop a Structure Searchable Database of Analytical Methods
05:34

Applying Cheminformatics to Develop a Structure Searchable Database of Analytical Methods

Published on: June 6, 2025

Area of Science:

  • Computational Chemistry
  • Cheminformatics
  • Drug Discovery

Background:

  • Computational chemistry generates vast compound data, necessitating efficient library building tools.
  • Existing software lacks automated chemical library generation capabilities.

Purpose of the Study:

  • To introduce ChemT, an open-source software for automated, template-based chemical library generation.
  • To provide a user-friendly tool for creating 3D chemical libraries for in silico studies.

Main Methods:

  • ChemT accepts chemical templates and functional groups to generate 3D libraries.
  • The software features a self-explanatory GUI, tutorial, and supports multiple file formats.
  • Generated compounds can be filtered by physicochemical properties and undergo force field minimization.

Main Results:

  • ChemT successfully automates the preparation of custom chemical libraries.
  • Demonstrated utility with a thieno[3,2-b]pyridine template example.

Conclusions:

  • ChemT is a valuable tool for researchers utilizing in silico virtual screening methods.
  • Facilitates prioritization of compounds for chemical synthesis through efficient library generation.